# Setup generation¶

The generation of setups, starts from a spin-paired atomic all-electron calculation with spherical symmetry.

## All-electron calculations for spherical atoms¶

This is done by the gpaw.atom.all_electron.AllElectron class. The all-electron wave functions are defined as:

$\phi_{n\ell m}(\mathbf{r}) = \frac{u_{n\ell}(r)}{r} Y_{\ell m}(\hat{\mathbf{r}}),$

The $$u_{n\ell}(r)$$ functions are stored in an attribute u_j of the AllElectron object. The u_j member/attribute is an ndarray with shape (nj, N), where nj is the number of states (1s, 2s, 2p, …) and N is the number of radial grid points.

Tip

All-electron calculations can be done with the gpaw-setup program like this:

$gpaw-setup -a Cu  Try gpaw-setup -h for more options. class gpaw.atom.all_electron.AllElectron(symbol, xcname='LDA', scalarrel=True, corehole=None, configuration=None, nofiles=True, txt='-', gpernode=150, orbital_free=False, tw_coeff=1.0)[source] Object for doing an atomic DFT calculation. Do an atomic DFT calculation. Example: a = AllElectron('Fe') a.run()  ## Generation of setups¶ The following parameters define a setup: name description example core Froze core '[Ne]' rcut Cutoff radius/radii for projector functions 1.9 extra Extra non-bound projectors {0: [0.5]} vbar Zero-potential ('poly', 1.7) filter Fourier-filtering parameters (0.4, 1.75) rcutcomp Cutoff radius for compensation charges 1.8 The default (LDA) sodium setup can be generated with the command gpaw-setup Na, which will use default parameters from the file gpaw/atom/generator.py. See Exchange-Correlation functional for other functionals. ## Using your own setups¶ The setups you generate must be placed in a directory which is included in the environment variable GPAW_SETUP_PATH in order for GPAW to find them. If you want to use the setups in your local directory, add the following lines to the beginning of your Python script: from gpaw import setup_paths setup_paths.insert(0, '.')  You can also override the environment variable GPAW_SETUP_PATH so that it lists the local directory first and the regular entries afterwards. If you use bash, GPAW_SETUP_PATH can be temporarily modified while you run GPAW with the single command: GPAW_SETUP_PATH=.:$GPAW_SETUP_PATH python3 script.py


or if you are using csh or tcsh, you have to first run setenv and then GPAW:

setenv GPAW_SETUP_PATH .:\$GPAW_SETUP_PATH&& python3 script.py